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Compound Detail

CHEMBL5093147

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CC(C)OC(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093147
Phase Preclinical
Structure Type MOL
InChI Key UGMNVCIBNWXGKF-CLRGXQBTSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

894.6
MW (Da)
3.41
ALogP
26
HBA
2
HBD
318.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38F2N10O16P2
MW 894.63
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 0.20

Activity Summary

EC50 7 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 6.96 6.4425 110.0 4
Unchecked
CHEMBL612545
 EC50 6.15 5.9567 710.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 110.0 nM 6.96 Activation of wild-type human STING expressed in human THP1-Dual cells co-expres... 34019405
Stimulator of interferon genes protein EC50 = 170.0 nM 6.77 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Unchecked EC50 = 710.0 nM 6.15 Induction of TNF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Stimulator of interferon genes protein EC50 = 940.0 nM 6.03 Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF... 34019405
Stimulator of interferon genes protein EC50 = 970.0 nM 6.01 Activation of wild-type human STING expressed in digitonin treated human THP1-Du... 34019405
Unchecked EC50 = 1290.0 nM 5.89 Induction of INF-alpha production in healthy human PBMC incubated for 16 hrs 34019405
Unchecked EC50 = 1470.0 nM 5.83 Induction of INF-gamma production in healthy human PBMC incubated for 16 hrs 34019405

Literature References

PubMed DOI Target Context # Activities
34019405 10.1021/acs.jmedchem.1c00301 Stimulator of interferon genes protein 8
34019405 10.1021/acs.jmedchem.1c00301 Unchecked 6

Data from ChEMBL 36 via Core Engine